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Generalized Jensen divergence analysis of atomic electron densities in conjugated spaces
Author(s) -
Angulo J. C.,
LópezRosa S.,
Antolín J.,
Esquivel R. O.
Publication year - 2011
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22728
Subject(s) - divergence (linguistics) , statistical physics , position (finance) , physics , momentum (technical analysis) , quantum mechanics , philosophy , linguistics , finance , economics
Several measures of divergence have been used in the past to quantify the dissimilarity between two or more one‐particle atomic densities. The advantages and difficulties of them to capture the differences among different atomic systems in the position and momentum spaces are studied. One of these measures, the Jensen‐Shannon divergence, is generalized giving rise to a one‐parameter divergence, the Jensen‐Rényi divergence, here proposed for a deep study of atomic systems, improving the above previous results. The versatility and power of this divergence is applied to compare different neutral atoms, their composing subshells and each of those atomic densities computed within different models. The parameter of the Jensen‐Rényi Divergence allows also to emphasize the study in relevant specific regions of both conjugated spaces. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011